Chemical : (2,2')-Binaphthalene-1,1',4,4'-tetrone, 8,8'-dihydroxy-6,6'-dimethyl-
Casrn : 17734-93-9 |
MolName : (2,2')-Binaphthalene-1,1',4,4'-tetrone, 8,8'-dihydroxy-6,6'-dimethyl- |
MolecularFormula : C22H14O6 |
Smiles : Cc(cc1C(C=C2C(C(c(c3cc(C)c4)c4O)=O)=CC3=O)=O)cc(O)c1C2=O |
InChI : InChI=1S/C22H14O6/c1-9-3-13-15(23)7-11(21(27)19(13)17(25)5-9)12-8-16(24)14-4-10(2)6-18(26)20(14)22(12)28/h3-8,25-26H,1-2H3 |
InChIK : FMQQGWMGTKBWHR-UHFFFAOYSA-N |
CanonicalSyTyLFy : 849b37260a921639 |
TotalMolweight : 374.347 |
Molweight : 374.347 |
MonoisotopicMass : 374.07904 |
CLogP : 2.7784 |
CLogS : -5.044 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 263.66 |
Relative PSA : 0.2972 |
PolarSurfaceArea : 108.74 |
Druglikeness : 0.98909 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.22796 |
Molecular Complexity : 0.96905 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 1 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
Symmetricatoms : 14 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
2 Click to Load Molecule - (2,2')-Binaphthalene-1,1',4,4'-tetrone, 8,8'-dihydroxy-6,6'-dimethyl-
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|